3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide

C9H16N2O2S — CID 171936460

IUPAC3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide
SMILESNC(=O)C1(N)CC2CCCC(C1)S2=O
InChIInChI=1S/C9H16N2O2S/c10-8(12)9(11)4-6-2-1-3-7(5-9)14(6)13/h6-7H,1-5,11H2,(H2,10,12)
InChIKeyKYQAKRZNRMEVIA-UHFFFAOYSA-N
MW216.31 g/mol
LogP-0.37
Rot. Bonds1

About 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide

3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 171936460) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide
PubChem CID171936460
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide
SMILESNC(=O)C1(N)CC2CCCC(C1)S2=O
InChIInChI=1S/C9H16N2O2S/c10-8(12)9(11)4-6-2-1-3-7(5-9)14(6)13/h6-7H,1-5,11H2,(H2,10,12)
InChIKeyKYQAKRZNRMEVIA-UHFFFAOYSA-N
XLogP-0.37
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide (CID 171936460) is 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide is NC(=O)C1(N)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is KYQAKRZNRMEVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-8(12)9(11)4-6-2-1-3-7(5-9)14(6)13/h6-7H,1-5,11H2,(H2,10,12).
What are the key properties of 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide?
3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 216.31 g/mol, XLogP of -0.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 171936460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).